Compound Detail
CHEMBL4861945
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COc1cc(F)cc([C@H](NC(=O)CN2Cc3ccc(-c4nc(NC5CCOCC5)ncc4Cl)cc3C2=O)C(C)O)c1
Basic Information
| ChEMBL ID | CHEMBL4861945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RWNRZRFTLLNKDI-IIVOFZELSA-N |
1
Targets
1
Activities
1
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
584.0
MW (Da)
3.73
ALogP
8
HBA
3
HBD
125.9
PSA (Ų)
0.35
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A-375 CHEMBL613859 | IC50 | 8.54 | 8.54 | 2.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.5333 | hr | Mus musculus |
| T1/2 | 0.4167 | hr | Homo sapiens |
| T1/2 | 0.08333 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A-375 | IC50 | = | 2.9 | nM | 8.54 | Antiproliferative activity against human A-375 cells assessed as reduction in ce... | 34387469 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34387469 | 10.1021/acs.jmedchem.1c00905 | ADMET | 2 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | A-375 | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | Cytochrome P450 3A4 | 1 |
| 34387469 | 10.1021/acs.jmedchem.1c00905 | Mitogen-activated protein kinase 1 | 1 |
Data from ChEMBL 36 via Core Engine